1-N,4-N-bis[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(1-phenyl-3-phenylmethoxypropan-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C68H88N10O10 — CID 143958435

IUPAC1-N,4-N-bis[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(1-phenyl-3-phenylmethoxypropan-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCNCC(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(C(=O)NC(COCc4ccccc4)Cc4ccccc4)N(C(=O)C(NC(=O)CNC)C(C)(C)C)C3)cc2)CC1C(=O)NC(COCc1ccccc1)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C68H88N10O10/c1-67(2,3)59(75-57(79)37-69-7)65(85)77-39-51(35-55(77)63(83)73-53(33-45-21-13-9-14-22-45)43-87-41-47-25-17-11-18-26-47)71-61(81)49-29-31-50(32-30-49)62(82)72-52-36-56(78(40-52)66(86)60(68(4,5)6)76-58(80)38-70-8)64(84)74-54(34-46-23-15-10-16-24-46)44-88-42-48-27-19-12-20-28-48/h9-32,51-56,59-60,69-70H,33-44H2,1-8H3,(H,71,81)(H,72,82)(H,73,83)(H,74,84)(H,75,79)(H,76,80)
InChIKeyPKJCLIIYJIQNFH-UHFFFAOYSA-N
MW1205.51 g/mol
LogP4.47
Rot. Bonds28

About 1-N,4-N-bis[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(1-phenyl-3-phenylmethoxypropan-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

1-N,4-N-bis[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(1-phenyl-3-phenylmethoxypropan-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 143958435) has the molecular formula C68H88N10O10 and a molecular weight of 1205.51 g/mol. Its IUPAC name is 1-N,4-N-bis[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(1-phenyl-3-phenylmethoxypropan-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(1-phenyl-3-phenylmethoxypropan-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID143958435
Molecular FormulaC68H88N10O10
Molecular Weight1205.51 g/mol
Exact Mass1204.67
IUPAC Name1-N,4-N-bis[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(1-phenyl-3-phenylmethoxypropan-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCNCC(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(C(=O)NC(COCc4ccccc4)Cc4ccccc4)N(C(=O)C(NC(=O)CNC)C(C)(C)C)C3)cc2)CC1C(=O)NC(COCc1ccccc1)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C68H88N10O10/c1-67(2,3)59(75-57(79)37-69-7)65(85)77-39-51(35-55(77)63(83)73-53(33-45-21-13-9-14-22-45)43-87-41-47-25-17-11-18-26-47)71-61(81)49-29-31-50(32-30-49)62(82)72-52-36-56(78(40-52)66(86)60(68(4,5)6)76-58(80)38-70-8)64(84)74-54(34-46-23-15-10-16-24-46)44-88-42-48-27-19-12-20-28-48/h9-32,51-56,59-60,69-70H,33-44H2,1-8H3,(H,71,81)(H,72,82)(H,73,83)(H,74,84)(H,75,79)(H,76,80)
InChIKeyPKJCLIIYJIQNFH-UHFFFAOYSA-N
XLogP4.47
TPSA257.74 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.51
LogP ≤ 54.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Related Compounds

1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 89087518
1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(2-pyrimidin-2-ylphenyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 143958403
1-N,4-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(3-methylbutoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 75092967
1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-(methylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 126692693
1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 53233458
methyl 2-[[4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-1-[1-hydroxy-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetate
CID 91239614
1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxybenzene-1,3-dicarboxamide;dihydrochloride
CID 162333942
1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
CID 88912778
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenoxy]methyl]benzoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 131635722
4-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1-N-[1-formyl-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 143889069
4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoic acid
CID 90089687
1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 90696263

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(1-phenyl-3-phenylmethoxypropan-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(1-phenyl-3-phenylmethoxypropan-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 143958435) is 1-N,4-N-bis[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(1-phenyl-3-phenylmethoxypropan-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(1-phenyl-3-phenylmethoxypropan-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(1-phenyl-3-phenylmethoxypropan-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CNCC(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(C(=O)NC(COCc4ccccc4)Cc4ccccc4)N(C(=O)C(NC(=O)CNC)C(C)(C)C)C3)cc2)CC1C(=O)NC(COCc1ccccc1)Cc1ccccc1)C(C)(C)C.
What is the InChIKey of 1-N,4-N-bis[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(1-phenyl-3-phenylmethoxypropan-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is PKJCLIIYJIQNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H88N10O10/c1-67(2,3)59(75-57(79)37-69-7)65(85)77-39-51(35-55(77)63(83)73-53(33-45-21-13-9-14-22-45)43-87-41-47-25-17-11-18-26-47)71-61(81)49-29-31-50(32-30-49)62(82)72-52-36-56(78(40-52)66(86)60(68(4,5)6)76-58(80)38-70-8)64(84)74-54(34-46-23-15-10-16-24-46)44-88-42-48-27-19-12-20-28-48/h9-32,51-56,59-60,69-70H,33-44H2,1-8H3,(H,71,81)(H,72,82)(H,73,83)(H,74,84)(H,75,79)(H,76,80).
What are the key properties of 1-N,4-N-bis[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(1-phenyl-3-phenylmethoxypropan-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(1-phenyl-3-phenylmethoxypropan-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1205.51 g/mol, XLogP of 4.47, 28 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(1-phenyl-3-phenylmethoxypropan-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 143958435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).